5-(3,5-dimethyl-1-benzofuran-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 491339
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: c1(c2c(c3c(o2)ccc(c3)C)C)nc(no1)C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N2O3/c1-9-3-4-13-12(7-9)10(2)14(20-13)16-17-15(18-21-16)11-5-6-19-8-11/h3-4,7,11H,5-6,8H2,1-2H3
• InChIKey: PLUHPDUFDGJARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-1-benzofuran-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3,5-dimethyl-1-benzofuran-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3,5-dimethyl-1-benzofuran-2-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5374389
• LogD (pH = 7.4): 3.5374389
• Log P: 3.5374389
• 摩尔折射率: 89.1968 cm^3
• 极化性: 30.88824 Å^3
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.61
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 2